(1Z)-N-(methoxymethyl)-1-(methylideneamino)buta-1,3-dien-1-amine

C7H12N2O — CID 90211020

IUPAC(1Z)-N-(methoxymethyl)-1-(methylideneamino)buta-1,3-dien-1-amine
SMILESC=C/C=C(\N=C)NCOC
InChIInChI=1S/C7H12N2O/c1-4-5-7(8-2)9-6-10-3/h4-5,9H,1-2,6H2,3H3/b7-5+
InChIKeyPFQVEWAZFFRNBF-FNORWQNLSA-N
MW140.19 g/mol
LogP0.91
Rot. Bonds5

About (1Z)-N-(methoxymethyl)-1-(methylideneamino)buta-1,3-dien-1-amine

(1Z)-N-(methoxymethyl)-1-(methylideneamino)buta-1,3-dien-1-amine (PubChem CID 90211020) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is (1Z)-N-(methoxymethyl)-1-(methylideneamino)buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z)-N-(methoxymethyl)-1-(methylideneamino)buta-1,3-dien-1-amine
PubChem CID90211020
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name(1Z)-N-(methoxymethyl)-1-(methylideneamino)buta-1,3-dien-1-amine
SMILESC=C/C=C(\N=C)NCOC
InChIInChI=1S/C7H12N2O/c1-4-5-7(8-2)9-6-10-3/h4-5,9H,1-2,6H2,3H3/b7-5+
InChIKeyPFQVEWAZFFRNBF-FNORWQNLSA-N
XLogP0.91
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-N-(methoxymethyl)-1-(methylideneamino)buta-1,3-dien-1-amine?
The IUPAC name of (1Z)-N-(methoxymethyl)-1-(methylideneamino)buta-1,3-dien-1-amine (CID 90211020) is (1Z)-N-(methoxymethyl)-1-(methylideneamino)buta-1,3-dien-1-amine.
What is the SMILES notation for (1Z)-N-(methoxymethyl)-1-(methylideneamino)buta-1,3-dien-1-amine?
The canonical SMILES for (1Z)-N-(methoxymethyl)-1-(methylideneamino)buta-1,3-dien-1-amine is C=C/C=C(\N=C)NCOC.
What is the InChIKey of (1Z)-N-(methoxymethyl)-1-(methylideneamino)buta-1,3-dien-1-amine?
The InChIKey is PFQVEWAZFFRNBF-FNORWQNLSA-N. The full InChI is InChI=1S/C7H12N2O/c1-4-5-7(8-2)9-6-10-3/h4-5,9H,1-2,6H2,3H3/b7-5+.
What are the key properties of (1Z)-N-(methoxymethyl)-1-(methylideneamino)buta-1,3-dien-1-amine?
(1Z)-N-(methoxymethyl)-1-(methylideneamino)buta-1,3-dien-1-amine has a molecular weight of 140.19 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-(methoxymethyl)-1-(methylideneamino)buta-1,3-dien-1-amine is sourced from PubChem (CID 90211020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).